REMARK Name = BDB001331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.061 -1.334 -0.588 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.049 0.208 -0.595 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.024 0.840 0.382 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.860 1.726 -0.301 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.851 2.460 0.319 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.010 2.273 1.691 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.204 1.365 2.398 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.225 3.158 2.531 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.568 1.708 -1.653 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.057 2.223 -2.372 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.208 0.633 1.741 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.558 0.802 -1.942 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.143 0.559 -3.064 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.542 0.582 -0.481 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.208 -0.747 -0.746 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.796 -1.726 -1.227 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.865 -1.611 -2.249 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.098 1.308 0.782 0.00 0.00 -0.040 A ATOM 19 C LIG 1 0.160 0.648 1.995 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.558 1.369 3.124 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.859 0.539 4.601 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.705 2.753 3.068 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.446 3.422 1.875 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.046 2.706 0.743 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 1.328 -0.557 -1.787 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.376 0.214 -1.332 0.00 0.00 -0.313 N ATOM 27 H LIG 1 2.483 0.370 -0.334 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.289 -1.030 -2.920 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 3.584 0.383 -2.115 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 C LIG 1 4.522 1.412 -1.460 0.00 0.00 +0.103 C BRANCH 30 31 ATOM 31 N LIG 1 4.748 1.157 -0.019 0.00 0.00 -0.297 NA ATOM 32 C LIG 1 5.468 -0.123 0.200 0.00 0.00 +0.112 C ATOM 33 C LIG 1 6.284 -0.119 1.502 0.00 0.00 +0.175 C ATOM 34 O LIG 1 7.332 0.859 1.485 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 6.997 2.030 0.726 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.483 2.275 0.619 0.00 0.00 +0.112 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 37 ATOM 37 C LIG 1 -3.296 -1.985 -1.251 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.832 -3.903 -1.732 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.550 -3.497 -0.975 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.777 -3.753 0.525 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.401 -4.388 -1.469 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 7